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NCID-ZINC01645722

 MMsINC code: MMs02286497
Type: Neutral
Formula: C9H13ClN4O
SMILES:   Clc1nc(nc(NCC2(O)CCC2)c1)N
InChI:   InChI=1/C9H13ClN4O/c10-6-4-7(14-8(11)13-6)12-5-9(15)2-1-3-9/h4,15H,1-3,5H2,(H3,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.47251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.683 g/mol  logS: -2.31524  SlogP: 1.0391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556445  Sterimol/B1: 3.17565  Sterimol/B2: 3.31653  Sterimol/B3: 4.09879
  Sterimol/B4: 5.043  Sterimol/L: 13.2751 
 
 Surface and Volume Properties
  Accessible surface: 431.634  Positive charged surface: 150.473  Negative charged surface: 135.078  Volume: 202.25
  Hydrophobic surface: 259.411  Hydrophilic surface: 172.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.